2-(11-acetyl-3,5-dioxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-(oxolan-2-ylmethyl)acetamide

C24H26N4O5S — CID 20879396

IUPAC2-(11-acetyl-3,5-dioxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCC(=O)N1CCc2c(sc3c2c(=O)n(-c2ccccc2)c(=O)n3CC(=O)NCC2CCCO2)C1
InChIInChI=1S/C24H26N4O5S/c1-15(29)26-10-9-18-19(13-26)34-23-21(18)22(31)28(16-6-3-2-4-7-16)24(32)27(23)14-20(30)25-12-17-8-5-11-33-17/h2-4,6-7,17H,5,8-14H2,1H3,(H,25,30)
InChIKeyWIYCNICOEAYJQM-UHFFFAOYSA-N
MW482.56 g/mol
LogP1.41
Rot. Bonds5

About 2-(11-acetyl-3,5-dioxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-(oxolan-2-ylmethyl)acetamide

2-(11-acetyl-3,5-dioxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 20879396) has the molecular formula C24H26N4O5S and a molecular weight of 482.56 g/mol. Its IUPAC name is 2-(11-acetyl-3,5-dioxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(11-acetyl-3,5-dioxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID20879396
Molecular FormulaC24H26N4O5S
Molecular Weight482.56 g/mol
Exact Mass482.16
IUPAC Name2-(11-acetyl-3,5-dioxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCC(=O)N1CCc2c(sc3c2c(=O)n(-c2ccccc2)c(=O)n3CC(=O)NCC2CCCO2)C1
InChIInChI=1S/C24H26N4O5S/c1-15(29)26-10-9-18-19(13-26)34-23-21(18)22(31)28(16-6-3-2-4-7-16)24(32)27(23)14-20(30)25-12-17-8-5-11-33-17/h2-4,6-7,17H,5,8-14H2,1H3,(H,25,30)
InChIKeyWIYCNICOEAYJQM-UHFFFAOYSA-N
XLogP1.41
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(11-acetyl-3,5-dioxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-(oxolan-2-ylmethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(11-acetyl-3,5-dioxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-(11-acetyl-3,5-dioxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-(oxolan-2-ylmethyl)acetamide (CID 20879396) is 2-(11-acetyl-3,5-dioxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(11-acetyl-3,5-dioxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(11-acetyl-3,5-dioxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-(oxolan-2-ylmethyl)acetamide is CC(=O)N1CCc2c(sc3c2c(=O)n(-c2ccccc2)c(=O)n3CC(=O)NCC2CCCO2)C1.
What is the InChIKey of 2-(11-acetyl-3,5-dioxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is WIYCNICOEAYJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5S/c1-15(29)26-10-9-18-19(13-26)34-23-21(18)22(31)28(16-6-3-2-4-7-16)24(32)27(23)14-20(30)25-12-17-8-5-11-33-17/h2-4,6-7,17H,5,8-14H2,1H3,(H,25,30).
What are the key properties of 2-(11-acetyl-3,5-dioxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-(oxolan-2-ylmethyl)acetamide?
2-(11-acetyl-3,5-dioxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 482.56 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11-acetyl-3,5-dioxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 20879396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).